Crystallography Open Database

Information card for entry 7117915

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Structure parameters

Formula	C18 H16 O3
Calculated formula	C18 H16 O3
SMILES	O(C)c1ccc(/C=C(\OC(=O)c2ccccc2)C=C)cc1
Title of publication	Gold-catalyzed reactions of propargylic esters with vinylazides for the synthesis of Z- or E-configured buta-1,3-dien-2-yl esters
Authors of publication	Sachin Bhausahe Wagh; Rai-Shung Liu
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15462
a	12.9279 ± 0.0006 Å
b	7.923 ± 0.0003 Å
c	14.2519 ± 0.0006 Å
α	90°
β	98.232 ± 0.001°
γ	90°
Cell volume	1444.75 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117915.cif
165892	2015-10-12	cif/ Adding structures of 7117915 via cif-deposit CGI script.	7117915.cif